Compound Detail
CHEMBL75474
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Basic Information
| ChEMBL ID | CHEMBL75474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAFKTGFSEFKSQG-BLYLLKCRSA-N |
2
Targets
4
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
5.81
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.63
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.52 | 6.52 | 300.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.245 | 384.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 30232.33 | ng.hr.mL-1 | Mus musculus |
| CL | 34.67 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| Cmax | 43288.04 | nM | Mus musculus |
| Cmax | 82947.29 | nM | Mus musculus |
| MRT | 1.09 | hr | Mus musculus |
| MRT | 1.008 | hr | Mus musculus |
| T1/2 | 0.7362 | hr | Mus musculus |
| T1/2 | 0.61 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 2.099 | L.kg-1 | Mus musculus |
| Vd | 3.276 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 300.0 | nM | 6.52 | In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... | 12773039 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escher... | 15828836 |
| Unchecked | IC50 | = | 384.0 | nM | 6.42 | Displacement of [3H]R-1881 from Androgen receptor of PC3-AR cells | 15828836 |
| Unchecked | IC50 | = | 845.0 | nM | 6.07 | Displacement of [3H]R-1881 from Androgen receptor of LNCaP cells | 15828836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828836 | 10.1021/jm040202w | ADMET | 14 |
| 15828836 | 10.1021/jm040202w | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 12773039 | 10.1021/jm020576u | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine